4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile

C20H21N9O — CID 156576393

About 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile

4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile (PubChem CID 156576393) has the molecular formula C20H21N9O and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
• PubChem CID: 156576393
• Molecular Formula: C20H21N9O
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.19
• IUPAC Name: 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCC(C#N)CC1)c(=O)n2C
• InChI: InChI=1S/C20H21N9O/c1-12-7-17-23-11-24-28(17)10-15(12)25-19-22-9-16-18(26-19)29(20(30)27(16)2)14-5-3-13(8-21)4-6-14/h7,9-11,13-14H,3-6H2,1-2H3,(H,22,25,26)
• InChIKey: ZATYABLGARZSHA-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 118.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile?

The IUPAC name of 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile (CID 156576393) is 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCC(C#N)CC1)c(=O)n2C.

What is the InChIKey of 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile?

The InChIKey is ZATYABLGARZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O/c1-12-7-17-23-11-24-28(17)10-15(12)25-19-22-9-16-18(26-19)29(20(30)27(16)2)14-5-3-13(8-21)4-6-14/h7,9-11,13-14H,3-6H2,1-2H3,(H,22,25,26).

What are the key properties of 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile?

4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile has a molecular weight of 403.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 156576393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).